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146257-39-8 | Benzoic acid, 3-(1-cyanoethyl)-, methyl ester
CAS No: 146257-39-8 Catalog No: AG001DT5 MDL No:
Product Description
Catalog Number:
AG001DT5
Chemical Name:
Benzoic acid, 3-(1-cyanoethyl)-, methyl ester
CAS Number:
146257-39-8
Molecular Formula:
C11H11NO2
Molecular Weight:
189.2105
IUPAC Name:
methyl 3-(1-cyanoethyl)benzoate
InChI:
InChI=1S/C11H11NO2/c1-8(7-12)9-4-3-5-10(6-9)11(13)14-2/h3-6,8H,1-2H3
InChI Key:
VMRCDTRPKXLHOY-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)C(C#N)C
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.079g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
189.214g/mol
Monoisotopic Mass:
189.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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